Solid-solution-tuned d-band center boosts alkaline hydrogen evolution
Source abstract
Abstract
ABSTRACT d-band center engineering in metal phosphide offers promising avenues to improve hydrogen evolution reaction (HER) activity through electronic modulation. However, precise d-band regulation via theoretically feasible double heteroatom modification remains challenging. This work demonstrates a ternary metal phosphide (Fe 0.5 V 0.5 NiP) engineered through Fe/V integration to optimize the d-band center of nickel phosphide (Ni 2 P). Combined experimental and theoretical analyses reveal that Fe and V synergistically shift the d-band center closer to the Fermi level, thereby balancing absorption/desorption of HER intermediates. Notably, V significantly reduces water dissociation energy barriers, while Fe–V cooperation optimizes hydrogen-adsorption Gibbs free energy. The Fe 0.5 V 0.5 NiP achieves exceptional alkaline HER performance, delivering overpotentials of 67.9 mV (10 mA/cm 2 ) and 203.1 mV (100 mA/cm 2 ) in 1 mol/L KOH, surpassing the benchmark Pt/C. Remarkably, it maintains stability for 100 consecutive hours without degradation. This work provides atomic-level insights on dual-heteroatom modified d-band tuning and establishes a rational design paradigm for high-performance metal phosphide electrocatalyst.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Electrocatalysts for Energy Conversion · Advanced Photocatalysis Techniques · Chalcogenide Semiconductor Thin Films
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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